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Title: Bandgap engineering in van der Waals heterostructures of blue phosphorene and MoS{sub 2}: A first principles calculation

Abstract

Blue phosphorene (BP) was theoretically predicted to be thermally stable recently. Considering its similar in-layer hexagonal lattice to MoS{sub 2}, MoS{sub 2} could be an appropriate substrate to grow BP in experiments. In this work, the van der Waals (vdW) heterostructures are constructed by stacking BP on top of MoS{sub 2}. The thermal stability and electronic structures are evaluated based on first principles calculations with vdW-corrected exchange-correlation functional. The formation of the heterostructures is demonstrated to be exothermic and the most stable stacking configuration is confirmed. The heterostructures BP/MoS{sub 2} preserve both the properties of BP and MoS{sub 2} but exhibit relatively narrower bandgaps due to the interlayer coupling effect. The band structures can be further engineered by applying external electric fields. An indirect–direct bandgap transition in bilayer BP/MoS{sub 2} is demonstrated to be controlled by the symmetry property of the built-in electric dipole fields. - Graphical abstract: An indirect-direct band gap transition occurs in van der Waals heterostructure of MoS{sub 2}/BP under external electric fields which is demonstrated to be controlled by the symmetry of the built-in electric dipole fields. - Highlights: • The stacking of heterostructures of BP/MoS{sub 2} is demonstrated to be exothermic. • This suggests thatmore » it is possible to grow BP using MoS{sub 2} as the substrate. • The band structures of the heterostructures are exploited. • It realizes an indirect–direct gap transition under external electric fields. • The symmetry of the built-in electric dipole fields controls such gap transition.« less

Authors:
 [1];  [1];  [2]; ;  [1]
  1. Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000 (China)
  2. Key Lab of Photovoltaic Materials of Henan Province, Henan University, Kaifeng 475001 (China)
Publication Date:
OSTI Identifier:
22573929
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 231; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BORON PHOSPHIDES; CONTROL; ELECTRIC DIPOLES; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; ENGINEERING; HEXAGONAL LATTICES; LAYERS; MOLYBDENUM SULFIDES; SILICON OXIDES; STABILITY; SUBSTRATES; SYMMETRY; VAN DER WAALS FORCES

Citation Formats

Zhang, Z. Y., Si, M.S., E-mail: sims@lzu.edu.cn, Peng, S. L., Zhang, F., Wang, Y. H., and Xue, D. S. Bandgap engineering in van der Waals heterostructures of blue phosphorene and MoS{sub 2}: A first principles calculation. United States: N. p., 2015. Web. doi:10.1016/J.JSSC.2015.07.043.
Zhang, Z. Y., Si, M.S., E-mail: sims@lzu.edu.cn, Peng, S. L., Zhang, F., Wang, Y. H., & Xue, D. S. Bandgap engineering in van der Waals heterostructures of blue phosphorene and MoS{sub 2}: A first principles calculation. United States. https://doi.org/10.1016/J.JSSC.2015.07.043
Zhang, Z. Y., Si, M.S., E-mail: sims@lzu.edu.cn, Peng, S. L., Zhang, F., Wang, Y. H., and Xue, D. S. 2015. "Bandgap engineering in van der Waals heterostructures of blue phosphorene and MoS{sub 2}: A first principles calculation". United States. https://doi.org/10.1016/J.JSSC.2015.07.043.
@article{osti_22573929,
title = {Bandgap engineering in van der Waals heterostructures of blue phosphorene and MoS{sub 2}: A first principles calculation},
author = {Zhang, Z. Y. and Si, M.S., E-mail: sims@lzu.edu.cn and Peng, S. L. and Zhang, F. and Wang, Y. H. and Xue, D. S.},
abstractNote = {Blue phosphorene (BP) was theoretically predicted to be thermally stable recently. Considering its similar in-layer hexagonal lattice to MoS{sub 2}, MoS{sub 2} could be an appropriate substrate to grow BP in experiments. In this work, the van der Waals (vdW) heterostructures are constructed by stacking BP on top of MoS{sub 2}. The thermal stability and electronic structures are evaluated based on first principles calculations with vdW-corrected exchange-correlation functional. The formation of the heterostructures is demonstrated to be exothermic and the most stable stacking configuration is confirmed. The heterostructures BP/MoS{sub 2} preserve both the properties of BP and MoS{sub 2} but exhibit relatively narrower bandgaps due to the interlayer coupling effect. The band structures can be further engineered by applying external electric fields. An indirect–direct bandgap transition in bilayer BP/MoS{sub 2} is demonstrated to be controlled by the symmetry property of the built-in electric dipole fields. - Graphical abstract: An indirect-direct band gap transition occurs in van der Waals heterostructure of MoS{sub 2}/BP under external electric fields which is demonstrated to be controlled by the symmetry of the built-in electric dipole fields. - Highlights: • The stacking of heterostructures of BP/MoS{sub 2} is demonstrated to be exothermic. • This suggests that it is possible to grow BP using MoS{sub 2} as the substrate. • The band structures of the heterostructures are exploited. • It realizes an indirect–direct gap transition under external electric fields. • The symmetry of the built-in electric dipole fields controls such gap transition.},
doi = {10.1016/J.JSSC.2015.07.043},
url = {https://www.osti.gov/biblio/22573929}, journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = ,
volume = 231,
place = {United States},
year = {2015},
month = {11}
}